methyl (8S)-8-(chloromethyl)-6-[5-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methoxycarbonyl-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl (8S)-8-(chloromethyl)-6-[5-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methoxycarbonyl-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• 化学式: C₄₆H₃₂Cl₂F₆N₆O₈
• 分子量: 981.692
• InChiKey: NRJQNLGQUIWNDT-FGZHOGPDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  68
• 可旋转键数：
  9
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  197
• 氢给体数：
  6
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  methyl (1S)-3-t-butoxycarbonyl-1-chloromethyl-5-hydroxy-7-trifluoromethyl-1,2,3,6-tetrahydropyrrolo[3,2-e]indole-8-carboxylate 在 盐酸 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 乙酸乙酯 为溶剂， 生成 methyl (8S)-8-(chloromethyl)-6-[5-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methoxycarbonyl-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
  参考文献：
  名称：

  The novel cyclopropapyrroloindole(CPI) bisalkylators bearing methoxycarbonyl and trifluoromethyl groups

  摘要：

  The novel 3-methoxycarbonyl-2-trifluoromethylcyclopropapyrroloindole (MCTFCPI) bisalkylators were synthesized and their antitumor activity was evaluated. Among these derivatives, 7f in which two MCTFCPI moieties are connected with a 5,5'-bis(2-carbonyl-1 H-indole) group, was found to exhibit more prominent cytotoxicity and antitumor activity than U-77,779 (bizelesin) (2). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00235-2

文献信息

• The novel cyclopropapyrroloindole(CPI) bisalkylators bearing methoxycarbonyl and trifluoromethyl groups
  作者：Yasumichi Fukuda、Hirosuke Furuta、Yoshie Kusama、Hiroyuki Ebisu、Yasuo Oomori、Shiro Terashima

  DOI：10.1016/s0960-894x(98)00235-2

  日期：1998.6

  The novel 3-methoxycarbonyl-2-trifluoromethylcyclopropapyrroloindole (MCTFCPI) bisalkylators were synthesized and their antitumor activity was evaluated. Among these derivatives, 7f in which two MCTFCPI moieties are connected with a 5,5'-bis(2-carbonyl-1 H-indole) group, was found to exhibit more prominent cytotoxicity and antitumor activity than U-77,779 (bizelesin) (2). (C) 1998 Elsevier Science Ltd. All rights reserved.